/2_electrons/1_H+/W2O2S8H B3

Title:	/2_electrons/1_H+/W2O2S8H B3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13526
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	HO2S8W2
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

13
/2_electrons/1_H+/W2O2S8H B3
W	-1.353157	-0.176505	0.214442
W	1.488257	-0.161108	0.536292
S	0.084976	1.640056	-0.067461
S	0.016031	-2.038060	0.003835
S	-3.061495	-1.222748	-1.137880
S	-2.961158	0.882122	-1.241892
S	3.090555	1.604981	0.177507
S	2.753510	-1.712521	-0.767711
O	-1.944996	-0.114110	1.842211
O	1.698255	-0.340211	2.255312
S	4.981239	1.066893	0.920128
S	4.706850	-1.106779	-1.487993
H	4.535400	-1.871897	-2.600833

MOLECULAR INFO

Charge:	-3
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-76.1951	eV
Kinetic Energy	74.7011	eV
Coulomb (Steric+OrbInt) Energy	11.9416	eV
XC Energy	-84.1432	eV
Solvation	-14.6788	eV
Dispersion Energy	-0.3271	eV
Total Bonding Energy	-88.7016	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000162914
Orthogonalized Fragments:	0.00003957317407
SCF:	0.00011152243374

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-107.14070117	-25.44105154	-26.55119094	51.63693008	-4.04807381	55.50377109

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.726529	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.328	34.778	68.632	148.739
	Internal Energy (kcal.mol-1):	0.889	0.889	26.800	28.577
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.659	58.620
	G (kJ.mol-1 // kcal.mol-1)				-8621.9 // -2060.7

Timing

Factor
Cpu	7711.63
System	996.37
Elapsed	8810.53

Report data

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